REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gjz_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMQIFVKTL TGKTITLEVE PSDTIENVKA KIQDKEGIPP DQQRLIFAGK DATA SEQUENCE QLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 -1 G C 0.000 174.903 174.900 0.005 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 0 S N 2.154 117.858 115.700 0.006 0.000 2.368 0 S HA -0.165 4.313 4.470 0.014 0.000 0.225 0 S C 0.354 174.968 174.600 0.023 0.000 1.030 0 S CA 2.843 61.051 58.200 0.013 0.000 0.999 0 S CB 0.529 63.735 63.200 0.010 0.000 0.844 0 S HN -0.006 8.455 8.310 0.000 -0.151 0.459 1 M N -0.825 118.789 119.600 0.023 0.000 5.565 1 M HA 0.093 4.607 4.480 0.056 0.000 0.653 1 M C -2.106 174.217 176.300 0.038 0.000 2.419 1 M CA -0.327 54.997 55.300 0.041 0.000 0.290 1 M CB 0.120 32.744 32.600 0.039 0.000 1.486 1 M HN -0.492 7.806 8.290 0.013 0.000 0.699 2 Q N -0.297 119.513 119.800 0.017 0.000 2.244 2 Q HA -0.102 4.411 4.340 -0.027 -0.190 0.276 2 Q C -0.459 175.545 176.000 0.008 0.000 1.122 2 Q CA 0.313 56.099 55.803 -0.028 0.000 0.920 2 Q CB -1.371 27.307 28.738 -0.100 0.000 1.186 2 Q HN -0.295 7.983 8.270 0.013 0.000 0.393 3 I N -1.808 118.782 120.570 0.032 0.000 2.696 3 I HA 0.095 4.407 4.170 0.236 0.000 0.284 3 I C -1.178 175.000 176.117 0.101 0.000 1.129 3 I CA -0.300 61.071 61.300 0.120 0.000 1.410 3 I CB 0.964 38.995 38.000 0.053 0.000 1.399 3 I HN 0.463 8.580 8.210 0.007 0.097 0.579 4 F N 4.231 124.145 119.950 -0.059 0.000 2.410 4 F HA 0.153 4.656 4.527 -0.040 0.000 0.348 4 F C -0.335 175.431 175.800 -0.056 0.000 1.106 4 F CA 0.162 58.131 58.000 -0.052 0.000 1.163 4 F CB -0.146 38.822 39.000 -0.054 0.000 1.129 4 F HN 0.102 8.747 8.300 0.574 0.000 0.516 5 V N 1.080 121.039 119.914 0.075 0.000 3.049 5 V HA 0.271 4.416 4.120 0.042 0.000 0.309 5 V C -2.238 173.868 176.094 0.020 0.000 1.148 5 V CA -1.674 60.646 62.300 0.034 0.000 0.990 5 V CB 4.248 36.073 31.823 0.004 0.000 1.039 5 V HN -0.025 8.172 8.190 0.013 0.000 0.430 6 K N 4.583 124.993 120.400 0.017 0.000 2.394 6 K HA 0.348 4.672 4.320 0.008 0.000 0.260 6 K C -0.538 176.064 176.600 0.003 0.000 0.967 6 K CA -1.228 55.065 56.287 0.011 0.000 0.855 6 K CB 1.639 34.149 32.500 0.017 0.000 1.101 6 K HN 0.282 8.541 8.250 0.015 0.000 0.433 7 T N 3.123 117.676 114.554 -0.002 0.000 2.900 7 T HA -0.071 4.276 4.350 -0.004 0.000 0.307 7 T C 1.303 176.003 174.700 -0.001 0.000 1.065 7 T CA -0.244 61.853 62.100 -0.004 0.000 1.105 7 T CB 0.782 69.646 68.868 -0.007 0.000 0.979 7 T HN -0.023 8.214 8.240 -0.004 0.000 0.544 8 L N -0.229 120.993 121.223 -0.001 0.000 2.081 8 L HA -0.302 4.039 4.340 0.001 0.000 0.212 8 L C 1.225 178.094 176.870 -0.000 0.000 1.080 8 L CA 2.592 57.432 54.840 -0.000 0.000 0.754 8 L CB -0.778 41.281 42.059 -0.000 0.000 0.893 8 L HN 0.313 8.542 8.230 -0.002 0.000 0.433 9 T N -7.660 106.893 114.554 -0.002 0.000 2.777 9 T HA -0.203 4.146 4.350 -0.001 0.000 0.266 9 T C 0.789 175.489 174.700 -0.001 0.000 1.040 9 T CA 1.156 63.255 62.100 -0.002 0.000 1.141 9 T CB 0.349 69.215 68.868 -0.003 0.000 0.868 9 T HN -0.502 7.721 8.240 -0.003 0.015 0.444 10 G N 1.555 110.354 108.800 -0.001 0.000 3.514 10 G HA2 -0.193 3.767 3.960 0.001 0.000 0.197 10 G HA3 -0.193 3.768 3.960 0.003 0.000 0.197 10 G C -1.594 173.305 174.900 -0.001 0.000 1.098 10 G CA -0.355 44.746 45.100 0.001 0.000 0.884 10 G HN -0.526 7.684 8.290 -0.002 0.079 0.433 11 K N 2.805 123.202 120.400 -0.004 0.000 2.524 11 K HA -0.118 4.197 4.320 -0.007 0.000 0.279 11 K C -0.657 175.936 176.600 -0.011 0.000 0.993 11 K CA 0.502 56.784 56.287 -0.008 0.000 1.030 11 K CB 0.001 32.493 32.500 -0.012 0.000 0.891 11 K HN -0.473 7.774 8.250 -0.005 0.000 0.488 12 T N 3.629 118.174 114.554 -0.015 0.000 2.918 12 T HA 0.106 4.561 4.350 -0.011 -0.111 0.302 12 T C -0.008 174.665 174.700 -0.046 0.000 1.045 12 T CA 0.763 62.849 62.100 -0.024 0.000 1.114 12 T CB 0.576 69.427 68.868 -0.027 0.000 0.965 12 T HN 0.097 8.328 8.240 -0.014 0.000 0.540 13 I N 4.819 125.355 120.570 -0.057 0.000 2.533 13 I HA 0.410 4.537 4.170 -0.071 0.000 0.290 13 I C -2.396 173.653 176.117 -0.114 0.000 1.056 13 I CA -1.463 59.795 61.300 -0.070 0.000 1.057 13 I CB 3.103 41.077 38.000 -0.044 0.000 1.240 13 I HN 0.665 8.846 8.210 -0.047 0.000 0.423 14 T N 6.589 121.064 114.554 -0.132 0.000 2.895 14 T HA 0.536 4.918 4.350 -0.226 -0.168 0.283 14 T C -1.183 173.455 174.700 -0.104 0.000 1.014 14 T CA -2.640 59.357 62.100 -0.172 0.000 1.037 14 T CB 1.216 69.960 68.868 -0.206 0.000 1.006 14 T HN 0.066 8.242 8.240 -0.107 0.000 0.468 15 L N 2.977 124.146 121.223 -0.090 0.000 2.661 15 L HA 0.492 4.803 4.340 -0.047 0.000 0.263 15 L C -2.488 174.361 176.870 -0.034 0.000 0.956 15 L CA -0.134 54.676 54.840 -0.050 0.000 0.918 15 L CB 2.680 44.719 42.059 -0.034 0.000 1.280 15 L HN -0.170 7.993 8.230 -0.112 0.000 0.416 16 E N 5.973 126.156 120.200 -0.028 0.000 2.313 16 E HA 0.257 4.744 4.350 -0.008 -0.142 0.276 16 E C -1.376 175.222 176.600 -0.003 0.000 1.031 16 E CA -0.429 55.963 56.400 -0.013 0.000 0.857 16 E CB 0.488 30.180 29.700 -0.014 0.000 1.040 16 E HN -0.101 8.240 8.360 -0.032 0.000 0.408 17 V N -1.733 118.186 119.914 0.007 0.000 3.000 17 V HA 0.221 4.346 4.120 0.008 0.000 0.300 17 V C -1.199 174.906 176.094 0.018 0.000 1.251 17 V CA -2.281 60.026 62.300 0.011 0.000 0.972 17 V CB 3.038 34.868 31.823 0.012 0.000 1.065 17 V HN -0.481 7.716 8.190 0.012 0.000 0.431 18 E N 4.223 124.433 120.200 0.017 0.000 2.415 18 E HA 0.045 4.407 4.350 0.020 0.000 0.263 18 E C 0.057 176.672 176.600 0.026 0.000 0.995 18 E CA -1.377 55.035 56.400 0.020 0.000 0.915 18 E CB -0.453 29.257 29.700 0.016 0.000 0.951 18 E HN -0.170 8.321 8.360 0.013 -0.123 0.449 19 P HA -0.196 4.252 4.420 0.047 0.000 0.216 19 P C 0.118 177.440 177.300 0.038 0.000 1.150 19 P CA 1.916 65.040 63.100 0.040 0.000 0.837 19 P CB -0.034 31.690 31.700 0.040 0.000 0.786 20 S N -3.046 112.671 115.700 0.029 0.000 2.399 20 S HA -0.188 4.298 4.470 0.027 0.000 0.231 20 S C -0.062 174.553 174.600 0.025 0.000 1.022 20 S CA 0.555 58.771 58.200 0.025 0.000 0.983 20 S CB -0.024 63.187 63.200 0.019 0.000 0.803 20 S HN 0.078 8.389 8.310 0.026 0.015 0.480 21 D N 2.057 122.472 120.400 0.024 0.000 2.525 21 D HA -0.070 4.582 4.640 0.019 0.000 0.235 21 D C -0.343 175.973 176.300 0.027 0.000 1.137 21 D CA 0.973 54.986 54.000 0.022 0.000 0.868 21 D CB 0.384 41.196 40.800 0.020 0.000 1.180 21 D HN -0.664 7.584 8.370 0.024 0.137 0.465 22 T N -1.902 112.667 114.554 0.024 0.000 2.946 22 T HA -0.169 4.200 4.350 0.031 0.000 0.311 22 T C 1.727 176.446 174.700 0.032 0.000 1.063 22 T CA 0.652 62.768 62.100 0.027 0.000 1.139 22 T CB 1.204 70.085 68.868 0.022 0.000 0.994 22 T HN -0.026 8.226 8.240 0.020 0.000 0.547 23 I N 4.408 125.002 120.570 0.041 0.000 2.208 23 I HA -0.576 3.622 4.170 0.047 0.000 0.245 23 I C 1.788 177.925 176.117 0.033 0.000 1.097 23 I CA 4.349 65.677 61.300 0.047 0.000 1.363 23 I CB -0.052 37.989 38.000 0.068 0.000 1.051 23 I HN 0.529 8.765 8.210 0.044 0.000 0.413 24 E N -1.479 118.738 120.200 0.029 0.000 2.085 24 E HA -0.408 3.955 4.350 0.022 0.000 0.194 24 E C 2.120 178.730 176.600 0.017 0.000 0.994 24 E CA 3.025 59.438 56.400 0.021 0.000 0.801 24 E CB -1.064 28.647 29.700 0.019 0.000 0.743 24 E HN 0.383 8.762 8.360 0.030 0.000 0.453 25 N N -0.329 118.381 118.700 0.017 0.000 2.142 25 N HA -0.263 4.484 4.740 0.011 0.000 0.186 25 N C 2.002 177.519 175.510 0.012 0.000 1.023 25 N CA 2.874 55.931 53.050 0.013 0.000 0.852 25 N CB -0.069 38.426 38.487 0.013 0.000 0.998 25 N HN -0.835 7.466 8.380 0.019 0.090 0.424 26 V N 0.261 120.184 119.914 0.015 0.000 2.287 26 V HA -0.534 3.592 4.120 0.010 0.000 0.248 26 V C 2.007 178.106 176.094 0.008 0.000 1.053 26 V CA 3.909 66.217 62.300 0.012 0.000 1.027 26 V CB -0.732 31.101 31.823 0.016 0.000 0.646 26 V HN -0.013 8.114 8.190 0.019 0.074 0.447 27 K N -1.307 119.099 120.400 0.010 0.000 2.097 27 K HA -0.408 3.913 4.320 0.003 0.000 0.206 27 K C 2.378 178.981 176.600 0.005 0.000 1.049 27 K CA 3.316 59.606 56.287 0.007 0.000 0.933 27 K CB -0.278 32.228 32.500 0.010 0.000 0.717 27 K HN -0.016 8.242 8.250 0.014 0.000 0.442 28 A N -1.286 121.538 122.820 0.007 0.000 1.940 28 A HA -0.248 4.241 4.320 0.005 -0.167 0.219 28 A C 1.627 179.213 177.584 0.002 0.000 1.176 28 A CA 2.888 54.928 52.037 0.005 0.000 0.631 28 A CB -0.695 18.309 19.000 0.006 0.000 0.814 28 A HN -0.146 7.926 8.150 0.009 0.083 0.446 29 K N -1.975 118.426 120.400 0.002 0.000 2.097 29 K HA -0.276 4.044 4.320 -0.001 0.000 0.205 29 K C 2.064 178.662 176.600 -0.003 0.000 1.050 29 K CA 2.889 59.175 56.287 -0.001 0.000 0.938 29 K CB -0.079 32.420 32.500 -0.001 0.000 0.718 29 K HN -0.648 7.489 8.250 0.003 0.116 0.442 30 I N -2.152 118.416 120.570 -0.003 0.000 2.335 30 I HA -0.536 3.629 4.170 -0.008 0.000 0.251 30 I C 1.727 177.841 176.117 -0.005 0.000 1.129 30 I CA 3.076 64.373 61.300 -0.005 0.000 1.402 30 I CB -0.444 37.553 38.000 -0.004 0.000 1.069 30 I HN -0.551 7.542 8.210 -0.001 0.116 0.424 31 Q N -1.192 118.607 119.800 -0.002 0.000 2.020 31 Q HA -0.377 4.046 4.340 -0.002 -0.084 0.202 31 Q C 2.574 178.572 176.000 -0.003 0.000 0.982 31 Q CA 3.009 58.811 55.803 -0.002 0.000 0.838 31 Q CB -0.430 28.308 28.738 -0.000 0.000 0.899 31 Q HN -0.558 7.569 8.270 -0.001 0.142 0.423 32 D N -1.403 118.995 120.400 -0.003 0.000 2.182 32 D HA -0.244 4.394 4.640 -0.004 0.000 0.201 32 D C 1.363 177.659 176.300 -0.006 0.000 0.986 32 D CA 2.342 56.339 54.000 -0.004 0.000 0.847 32 D CB -0.148 40.649 40.800 -0.004 0.000 0.942 32 D HN -0.648 7.650 8.370 -0.002 0.070 0.467 33 K N -2.459 117.937 120.400 -0.008 0.000 2.148 33 K HA -0.174 4.139 4.320 -0.012 0.000 0.204 33 K C 1.047 177.641 176.600 -0.010 0.000 1.050 33 K CA 1.986 58.266 56.287 -0.011 0.000 0.942 33 K CB 0.205 32.697 32.500 -0.013 0.000 0.724 33 K HN 0.043 8.174 8.250 -0.007 0.115 0.446 34 E N -5.157 115.038 120.200 -0.008 0.000 3.968 34 E HA 0.135 4.480 4.350 -0.008 0.000 0.219 34 E C -0.054 176.543 176.600 -0.005 0.000 1.310 34 E CA 0.149 56.545 56.400 -0.007 0.000 1.622 34 E CB 3.210 32.906 29.700 -0.007 0.000 1.730 34 E HN -0.147 8.072 8.360 -0.007 0.137 0.629 35 G N 0.148 108.946 108.800 -0.004 0.000 2.556 35 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.231 35 G HA3 -0.127 3.905 3.960 -0.002 -0.074 0.231 35 G C -1.660 173.239 174.900 -0.001 0.000 1.687 35 G CA 0.230 45.329 45.100 -0.002 0.000 0.917 35 G HN -0.321 7.967 8.290 -0.004 0.000 0.492 36 I N -4.373 116.196 120.570 -0.001 0.000 2.534 36 I HA 0.305 4.476 4.170 0.001 0.000 0.288 36 I C -2.807 173.311 176.117 0.002 0.000 1.077 36 I CA -5.057 56.244 61.300 0.001 0.000 1.051 36 I CB 1.423 39.424 38.000 0.000 0.000 1.234 36 I HN -0.631 7.578 8.210 -0.001 0.000 0.425 37 P HA 0.019 4.441 4.420 0.004 0.000 0.264 37 P C -0.656 176.647 177.300 0.005 0.000 1.173 37 P CA -0.655 62.448 63.100 0.004 0.000 0.761 37 P CB -0.232 31.470 31.700 0.005 0.000 0.794 38 P HA -0.206 4.218 4.420 0.007 0.000 0.216 38 P C -0.948 176.358 177.300 0.011 0.000 1.150 38 P CA 2.249 65.353 63.100 0.008 0.000 0.837 38 P CB 0.216 31.922 31.700 0.010 0.000 0.786 39 D N -3.789 116.617 120.400 0.011 0.000 2.149 39 D HA -0.228 4.422 4.640 0.016 0.000 0.198 39 D C 1.354 177.661 176.300 0.012 0.000 0.990 39 D CA 2.057 56.065 54.000 0.013 0.000 0.839 39 D CB -0.428 40.379 40.800 0.011 0.000 0.948 39 D HN 0.141 8.497 8.370 0.010 0.019 0.460 40 Q N -1.532 118.273 119.800 0.009 0.000 2.084 40 Q HA -0.249 4.095 4.340 0.008 0.000 0.202 40 Q C 1.020 177.024 176.000 0.007 0.000 0.978 40 Q CA 1.504 57.312 55.803 0.007 0.000 0.844 40 Q CB 0.286 29.027 28.738 0.005 0.000 0.898 40 Q HN -0.693 7.475 8.270 0.008 0.106 0.426 41 Q N -1.668 118.135 119.800 0.006 0.000 2.269 41 Q HA -0.187 4.154 4.340 0.001 0.000 0.300 41 Q C -0.766 175.236 176.000 0.004 0.000 1.070 41 Q CA 1.023 56.828 55.803 0.003 0.000 0.957 41 Q CB -0.234 28.504 28.738 0.000 0.000 1.131 41 Q HN -0.708 7.565 8.270 0.006 0.000 0.377 42 R N 3.853 124.353 120.500 0.000 0.000 2.234 42 R HA -0.107 4.241 4.340 0.013 0.000 0.324 42 R C -0.691 175.601 176.300 -0.014 0.000 1.054 42 R CA -0.274 55.827 56.100 0.003 0.000 0.912 42 R CB 0.296 30.598 30.300 0.004 0.000 1.030 42 R HN 0.239 8.509 8.270 -0.001 0.000 0.455 43 L N 5.435 126.660 121.223 0.002 0.000 2.331 43 L HA 0.087 4.357 4.340 -0.117 0.000 0.278 43 L C -0.593 176.254 176.870 -0.039 0.000 1.106 43 L CA -0.268 54.550 54.840 -0.037 0.000 0.824 43 L CB 0.874 42.977 42.059 0.073 0.000 1.142 43 L HN 0.194 8.441 8.230 0.029 0.000 0.443 44 I N 2.737 123.158 120.570 -0.248 0.000 2.802 44 I HA 0.214 4.435 4.170 0.085 0.000 0.298 44 I C -1.050 174.804 176.117 -0.439 0.000 1.176 44 I CA -0.390 60.821 61.300 -0.149 0.000 1.025 44 I CB 2.639 40.587 38.000 -0.087 0.000 1.243 44 I HN -0.023 7.940 8.210 -0.411 0.000 0.424 45 F N 4.198 124.128 119.950 -0.033 0.000 2.565 45 F HA 0.297 4.790 4.527 -0.057 0.000 0.313 45 F C -0.602 175.167 175.800 -0.052 0.000 1.091 45 F CA -0.311 57.662 58.000 -0.044 0.000 0.915 45 F CB 2.221 41.203 39.000 -0.030 0.000 1.208 45 F HN 0.041 8.520 8.300 0.297 0.000 0.453 46 A N 3.180 126.050 122.820 0.084 0.000 2.466 46 A HA 0.188 4.536 4.320 0.047 0.000 0.284 46 A C -0.596 176.989 177.584 0.002 0.000 1.049 46 A CA 0.274 52.325 52.037 0.024 0.000 0.760 46 A CB 1.358 20.341 19.000 -0.027 0.000 1.274 46 A HN 0.122 8.303 8.150 0.051 0.000 0.412 47 G N -0.193 108.614 108.800 0.012 0.000 2.403 47 G HA2 -0.003 3.961 3.960 0.006 0.000 0.259 47 G HA3 -0.003 3.959 3.960 0.003 0.000 0.259 47 G C -0.492 174.400 174.900 -0.013 0.000 1.244 47 G CA 0.034 45.135 45.100 0.002 0.000 0.849 47 G HN 0.062 8.364 8.290 0.021 0.000 0.532 48 K N 1.383 121.772 120.400 -0.018 0.000 3.050 48 K HA 0.076 4.387 4.320 -0.015 0.000 0.185 48 K C -1.185 175.407 176.600 -0.012 0.000 1.147 48 K CA -0.474 55.801 56.287 -0.020 0.000 0.916 48 K CB 1.450 33.929 32.500 -0.035 0.000 1.119 48 K HN 0.061 8.302 8.250 -0.015 0.000 0.605 49 Q N 1.260 121.056 119.800 -0.006 0.000 2.301 49 Q HA -0.040 4.299 4.340 -0.001 0.000 0.262 49 Q C -0.176 175.823 176.000 -0.002 0.000 1.168 49 Q CA -0.305 55.497 55.803 -0.003 0.000 0.908 49 Q CB -0.191 28.547 28.738 -0.001 0.000 1.348 49 Q HN 0.127 8.393 8.270 -0.006 0.000 0.441 50 L N 5.114 126.337 121.223 -0.000 0.000 3.036 50 L HA -0.269 4.071 4.340 0.001 0.000 0.304 50 L C 0.560 177.431 176.870 0.002 0.000 1.203 50 L CA 0.793 55.634 54.840 0.002 0.000 1.194 50 L CB -2.735 39.327 42.059 0.005 0.000 1.517 50 L HN 0.422 8.652 8.230 0.000 0.000 0.423 51 E N 0.000 120.200 120.200 0.001 0.000 0.000 51 E HA 0.000 4.351 4.350 0.001 0.000 0.000 51 E CA 0.000 56.401 56.400 0.001 0.000 0.000 51 E CB 0.000 29.700 29.700 0.000 0.000 0.000 51 E HN 0.000 8.349 8.360 -0.000 0.011 0.000